2-(5-bromo-1H-indazol-3-yl)acetic acid

• ChemBase ID: 811228
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: C(C(=O)O)c1n[nH]c2ccc(cc12)Br
• Canonical SMILES: OC(=O)Cc1n[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C9H7BrN2O2/c10-5-1-2-7-6(3-5)8(12-11-7)4-9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
• InChIKey: SHZSMNGIUYNBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (5-bromo-1H-indazol-3-yl)acetic acid
• Synonyms: (5-BROMO-1H-INDAZOL-3-YL)-ACETIC ACID

Database IDs

• CAS Number: 885271-84-1

CALCULATED PROPERTIES

• Acid pKa: 3.1303687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25643334
• LogD (pH = 7.4): -1.3687092
• Log P: 2.0886588
• Molar Refractivity: 54.6315 cm^3
• Polarizability: 21.67279 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%